isothiocyanatobenzene

• ChemBase ID: 132493
• Molecular Formular: C7H5NS
• Molecular Mass: 135.1863
• Monoisotopic Mass: 135.01427017
• SMILES: c1ccc(cc1)N=C=S
• Canonical SMILES: S=C=Nc1ccccc1
• InChI: InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H
• InChIKey: QKFJKGMPGYROCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isothiocyanatobenzene
• IUPAC Traditional name: phenylisothiocyanate
• Synonyms: PITC; Phenyl isothiocyanate; Phenyl isothiocyanate solution; 异硫氰酸苯酯; 异硫氰酸苯酯 溶液

Database IDs

• CAS Number: 103-72-0
• EC Number: 203-138-1
• MDL Number: MFCD00004798
• Beilstein Number: 471392
• PubChem SID: 162226770; 24898860; 24898144
• PubChem CID: 7673

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9950695
• LogD (pH = 7.4): 2.995071
• Log P: 2.995071
• Molar Refractivity: 43.1209 cm^3
• Polarizability: 16.062199 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: liquid
• Melting Point: -21 °C(lit.)
• Boiling Point: 218 °C(lit.)
• Flash Point: 190.4 °F; 24.8 °F; -4 °C; 88 °C
• Density: 1.132 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.6515(lit.)

Safety Information

• RTECS: NX9275000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 1992; 2927
• German water hazard class: 3
• Hazard Class: 3; 6.1
• Packing Group: 2
• Risk Statements: 11-22-36/38-42/43-50/53-65-67; 25-34-42/43-51/53
• Safety Statements: 23-26-36/37/39-45-61; 23-26-36/37-45-61-62
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H304-H314-H317-H334-H336-H410; H301-H314-H317-H334
• GHS Precautionary statements: P210-P261-P273-P280-P301 + P310-P305 + P351 + P338; P261-P280-P301 + P310-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1992 3/PG 2; UN 2927 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99% (GC)
• Concentration: 5% in heptane; 8.36 M
• Grade: Sigma Grade
• Suitability: suitable for solid phase protein sequencing analysis

DETAILS

Sigma Aldrich - P1034

Application
用于伯胺和仲胺的衍生化试剂。用于通过 Edman 降解法进行多肽测序以及通过 HPLC 进行氨基酸分析。
包装
氩气下用火焰封装的 1mL 棕色安瓿瓶包装。氩气下装瓶的 10mL 螺纹盖棕色样品瓶包装。